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title = {{Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set}},
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month = {jul},
number = {4},
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title = {{An efficient and robust technique for achieving self consistency in electronic structure calculations}},
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@article{Banerjee2016,
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month = {mar},
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title = {{Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations}},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0009261416000464},
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@article{Brandbyge2002,
author = {Brandbyge, Mads and Mozos, Jos{\'{e}}-Luis and Ordej{\'{o}}n, Pablo and Taylor, Jeremy and Stokbro, Kurt},
doi = {10.1103/PhysRevB.65.165401},
issn = {0163-1829},
journal = {Physical Review B},
month = {mar},
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title = {{Density-functional method for nonequilibrium electron transport}},
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@article{Papior2017,
abstract = {We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes ({\$}N{\_}e\backslashge1{\$}) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour opti- mizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallellization. Additionally, a generic NEGF post-processing code (tbtrans/phtrans) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, {\$}N{\_}e\backslashge1{\$} electrode capability, bond-currents, generalized interface for user-de?ned tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding {\$}10{\^{}}6{\$} atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.},
archivePrefix = {arXiv},
arxivId = {1607.04464},
author = {Papior, Nick and Lorente, Nicol{\'{a}}s and Frederiksen, Thomas and Garc{\'{i}}a, Alberto and Brandbyge, Mads},
doi = {10.1016/j.cpc.2016.09.022},
eprint = {1607.04464},
issn = {00104655},
journal = {Computer Physics Communications},
month = {mar},
pages = {8--24},
title = {{Improvements on non-equilibrium and transport Green function techniques: The next-generation TranSiesta}},
url = {https://doi.org/10.1016/j.cpc.2016.09.022},
volume = {212},
year = {2017}
}

@article{Lin2014,
author = {Lin, Lin and Garc{\'{i}}a, Alberto and Huhs, Georg and Yang, Chao},
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journal = {Journal of Physics: Condensed Matter},
month = {jul},
number = {30},
pages = {305503},
title = {{SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization}},
url = {http://stacks.iop.org/0953-8984/26/i=30/a=305503?key=crossref.dd07c5e621546c5e67b1052b8800daca},
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year = {2014}
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@article{Ozaki2010,
author = {Ozaki, Taisuke and Nishio, Kengo and Kino, Hiori},
doi = {10.1103/PhysRevB.81.035116},
issn = {1098-0121},
journal = {Physical Review B},
month = {jan},
number = {3},
pages = {035116},
title = {{Efficient implementation of the nonequilibrium Green function method for electronic transport calculations}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.81.035116},
volume = {81},
year = {2010}
}

@misc{sisl,
  author       = {Nick R. Papior},
  title        = {sisl},
  year         = 2020,
  doi          = {10.5281/zenodo.597181},
  url          = {https://doi.org/10.5281/zenodo.597181}
}


  	
@article{ELPA,
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  title={The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science},
  journal={Journal of Physics: Condensed Matter},
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  url={http://stacks.iop.org/0953-8984/26/i=21/a=213201},
  year={2014},
}

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title = "Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations",
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volume = "37",
number = "12",
pages = "783 - 794",
year = "2011",
note = "6th International Workshop on Parallel Matrix Algorithms and Applications (PMAA'10)",
issn = "0167-8191",
doi = "http://dx.doi.org/10.1016/j.parco.2011.05.002",
url = "http://www.sciencedirect.com/science/article/pii/S0167819111000494",
author = "T. Auckenthaler and V. Blum and H.-J. Bungartz and T. Huckle and R. Johanni and L. Krämer and B. Lang and H. Lederer and P.R. Willems",
}

@article{SOLER20091134,
title = {Optimal Fourier filtering of a function that is strictly confined within a sphere},
journal = {Computer Physics Communications},
volume = {180},
number = {7},
pages = {1134 - 1136},
year = {2009},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2009.01.017},
url = {http://www.sciencedirect.com/science/article/pii/S0010465509000332},
author = {Jos{\'e} M. Soler and Eduardo Anglada},
keywords = {Fourier filter, Pseudopotential, Pseudo atomic orbital, Confinement, Egg box effect}
}

@article{Sancho1985,
author = {Sancho, M P Lopez and Sancho, J M Lopez and Rubio, J.},
doi = {10.1088/0305-4608/15/4/009},
issn = {0305-4608},
journal = {Journal of Physics F: Metal Physics},
month = {apr},
number = {4},
pages = {851--858},
title = {{Highly convergent schemes for the calculation of bulk and surface Green functions}},
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@article{Papior2016a,
author = {Papior, Nick and Gunst, Tue and Stradi, Daniele and Brandbyge, Mads},
doi = {10.1039/C5CP04613K},
issn = {1463-9076},
journal = {Phys. Chem. Chem. Phys.},
number = {2},
pages = {1025--1031},
title = {{Manipulating the voltage drop in graphene nanojunctions using a gate potential}},
url = {http://xlink.rsc.org/?DOI=C5CP04613K},
volume = {18},
year = {2016}
}


@article{Papior2019,
author = {Papior, Nick and Calogero, Gaetano and Leitherer, Susanne and Brandbyge, Mads},
doi = {10.1103/PhysRevB.100.195417},
issn = {2469-9950},
journal = {Physical Review B},
month = {nov},
number = {19},
pages = {195417},
title = {{Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations}},
url = {https://link.aps.org/doi/10.1103/PhysRevB.100.195417},
volume = {100},
year = {2019}
}
